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| SMILES: | O1C(CCC(=O)[O-])C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C12H16N2O6/c1-6-5-14(12(19)13-11(6)18)9-4-7(15)8(20-9)2-3-10(16)17/h5,7-9,15H,2-4H2,1H3,(H,16,17)(H,13,18,19)/p-1/t7-,8+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.07858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.26 g/mol | logS: -0.83543 | SlogP: -1.552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0833927 | Sterimol/B1: 2.73505 | Sterimol/B2: 2.92915 | Sterimol/B3: 3.30003 | |||
| Sterimol/B4: 7.94302 | Sterimol/L: 12.6824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 482.817 | Positive charged surface: 279.628 | Negative charged surface: 203.189 | Volume: 243.375 | |||
| Hydrophobic surface: 213.758 | Hydrophilic surface: 269.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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